split update_pot in rt-TDDFT into two functions, one is the original update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter

mohanchen · mohanchen · commit 9441396323cd · 2025-10-17T16:59:50.000+08:00
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -250,6 +250,7 @@ OBJS_ELECSTAT=elecstate.o\
     read_pseudo.o\
     cal_wfc.o\
     setup_estate_pw.o\
+    update_pot.o\
 
 OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
       elecstate_lcao_cal_tau.o\
diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp
@@ -375,7 +375,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
         if (this->scf_ene_thr > 0.0)
         {
             // calculate energy of output charge density
-            elecstate::update_pot(ucell, istep, iter, conv_esolver);
+            elecstate::update_pot(ucell, this->pelec, this->chr, conv_esolver);
             this->pelec->cal_energies(2); // 2 means Kohn-Sham functional
             // now, etot_old is the energy of input density, while etot is the energy of output density
             this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;
@@ -433,7 +433,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
 #endif
 
     // 4) Update potentials (should be done every SF iter)
-    this->update_pot(ucell, istep, iter, conv_esolver);
+    elecstate::update_pot(ucell, this->pelec, this->chr, conv_esolver);
 
     // 5) calculate energies
     // 1 means Harris-Foulkes functional
diff --git a/source/source_esolver/esolver_ks.h b/source/source_esolver/esolver_ks.h
@@ -46,9 +46,6 @@ class ESolver_KS : public ESolver_FP
     //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
     virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
 
-    //! <Temporary> It should be replaced by a function in Hamilt Class
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver){};
-
     //! Hamiltonian
     hamilt::Hamilt<T, Device>* p_hamilt = nullptr;
 
diff --git a/source/source_esolver/esolver_ks_lcao.h b/source/source_esolver/esolver_ks_lcao.h
@@ -52,8 +52,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
 
     virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver) override;
-
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
     virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp
@@ -336,16 +336,19 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(
         GlobalV::ofs_running << std::endl;
     }
 
+    this->save2(ucell, istep, iter, conv_esolver);
+
     ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);
 }
 
 template <typename TR, typename Device>
-void ESolver_KS_LCAO_TDDFT<TR, Device>::update_pot(UnitCell& ucell, 
+void ESolver_KS_LCAO_TDDFT<TR, Device>::save2(UnitCell& ucell, 
 		const int istep, 
 		const int iter, 
 		const bool conv_esolver)
 {
     // Calculate new potential according to new Charge Density
+/*
     if (!conv_esolver)
     {
         elecstate::cal_ux(ucell);
@@ -356,6 +359,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::update_pot(UnitCell& ucell,
     {
         this->pelec->cal_converged();
     }
+*/
 
     const int nloc = this->pv.nloc;
     const int ncol_nbands = this->pv.ncol_bands;
diff --git a/source/source_esolver/esolver_ks_lcao_tddft.h b/source/source_esolver/esolver_ks_lcao_tddft.h
@@ -64,7 +64,8 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, TR>
 
     virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver) override;
+    // mohan change update_pot to save2, 2025-10-17
+    virtual void save2(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver);
 
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp
@@ -326,8 +326,8 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                               << std::endl;
                     exx_helper.op_exx->first_iter = false;
                     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
-                    elecstate::update_pot(ucell, istep, iter, conv_esolver);
-                    exx_helper.iter_inc();
+					elecstate::update_pot(ucell, this->pelec, this->chr, conv_esolver);
+					exx_helper.iter_inc();
                 }
             }
         }
diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h
@@ -41,8 +41,6 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>
 
     virtual void iter_init(UnitCell& ucell, const int istep, const int iter) override;
 
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver) override;
-
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
     virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
diff --git a/source/source_esolver/rho_restart.cpp b/source/source_esolver/rho_restart.cpp
@@ -1,5 +1,6 @@
 #include "rho_restart.h"
 
+/*
 void ModuleESolver::rho_restart(const Input_para& inp,
 		const UnitCell& ucell, 
         const elecstate::ElecState& elec,
@@ -145,3 +146,4 @@ void ModuleESolver::rho_restart(const Input_para& inp,
 #endif
 
 }
+*/
diff --git a/source/source_estate/CMakeLists.txt b/source/source_estate/CMakeLists.txt
@@ -39,6 +39,7 @@ list(APPEND objects
     read_pseudo.cpp
     cal_wfc.cpp
     setup_estate_pw.cpp
+    update_pot.cpp
 )
 
 if(ENABLE_LCAO)
diff --git a/source/source_estate/update_pot.cpp b/source/source_estate/update_pot.cpp
@@ -1,8 +1,10 @@
 #include "source_estate/update_pot.h"
 
-void elecstate::update_pot(UnitCell& ucell, // unitcell 
+void elecstate::update_pot(const UnitCell& ucell, // unitcell 
 		elecstate::ElecState* &pelec, // pointer of electrons
-		Charge &chr) // charge density
+		const Charge &chr,
+        const bool conv_esolver
+         ) // charge density
 {
     if (!conv_esolver)
     {
diff --git a/source/source_estate/update_pot.h b/source/source_estate/update_pot.h
@@ -7,9 +7,10 @@
 namespace elecstate
 {
 
-void update_pot(UnitCell& ucell, // unitcell 
+void update_pot(const UnitCell& ucell, // unitcell 
 		elecstate::ElecState* &pelec, // pointer of electrons
-		Charge &chr); // charge density
+		const Charge &chr,
+        const bool conv_esolver); // charge density
 }
 
 

Original file line number	Diff line number	Diff line change
`@@ -336,16 +336,19 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(`
`336`	`336`	`GlobalV::ofs_running << std::endl;`
`337`	`337`	`}`
`338`	`338`
	`339`	`+ this->save2(ucell, istep, iter, conv_esolver);`
	`340`	`+`
`339`	`341`	`ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);`
`340`	`342`	`}`
`341`	`343`
`342`	`344`	`template <typename TR, typename Device>`
`343`		`-void ESolver_KS_LCAO_TDDFT<TR, Device>::update_pot(UnitCell& ucell,`
	`345`	`+void ESolver_KS_LCAO_TDDFT<TR, Device>::save2(UnitCell& ucell,`
`344`	`346`	`const int istep,`
`345`	`347`	`const int iter,`
`346`	`348`	`const bool conv_esolver)`
`347`	`349`	`{`
`348`	`350`	`// Calculate new potential according to new Charge Density`
	`351`	`+/*`
`349`	`352`	`if (!conv_esolver)`
`350`	`353`	`{`
`351`	`354`	`elecstate::cal_ux(ucell);`
`@@ -356,6 +359,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::update_pot(UnitCell& ucell,`
`356`	`359`	`{`
`357`	`360`	`this->pelec->cal_converged();`
`358`	`361`	`}`
	`362`	`+*/`
`359`	`363`
`360`	`364`	`const int nloc = this->pv.nloc;`
`361`	`365`	`const int ncol_nbands = this->pv.ncol_bands;`
Original file line number	Diff line number	Diff line change
`@@ -326,8 +326,8 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int`
`326`	`326`	`<< std::endl;`
`327`	`327`	`exx_helper.op_exx->first_iter = false;`
`328`	`328`	`XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);`
`329`		`- elecstate::update_pot(ucell, istep, iter, conv_esolver);`
`330`		`- exx_helper.iter_inc();`
	`329`	`+ elecstate::update_pot(ucell, this->pelec, this->chr, conv_esolver);`
	`330`	`+ exx_helper.iter_inc();`
`331`	`331`	`}`
`332`	`332`	`}`
`333`	`333`	`}`
Original file line number	Diff line number	Diff line change
`@@ -1,5 +1,6 @@`
`1`	`1`	`#include "rho_restart.h"`
`2`	`2`
	`3`	`+/*`
`3`	`4`	`void ModuleESolver::rho_restart(const Input_para& inp,`
`4`	`5`	`const UnitCell& ucell,`
`5`	`6`	`const elecstate::ElecState& elec,`
`@@ -145,3 +146,4 @@ void ModuleESolver::rho_restart(const Input_para& inp,`
`145`	`146`	`#endif`
`146`	`147`
`147`	`148`	`}`
	`149`	`+*/`
Original file line number	Diff line number	Diff line change
`@@ -39,6 +39,7 @@ list(APPEND objects`
`39`	`39`	`read_pseudo.cpp`
`40`	`40`	`cal_wfc.cpp`
`41`	`41`	`setup_estate_pw.cpp`
	`42`	`+ update_pot.cpp`
`42`	`43`	`)`
`43`	`44`
`44`	`45`	`if(ENABLE_LCAO)`